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| SMILES: | SC(C(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C |
| InChI: | InChI=1/C11H19N3O6S/c1-5(21)9(10(18)13-4-8(16)17)14-7(15)3-2-6(12)11(19)20/h5-6,9,21H,2-4,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t5-,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.4636 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.346 g/mol | logS: -1.51459 | SlogP: -5.2038 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0606338 | Sterimol/B1: 2.29024 | Sterimol/B2: 2.82891 | Sterimol/B3: 4.84975 | |||
| Sterimol/B4: 6.29558 | Sterimol/L: 17.6802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.772 | Positive charged surface: 304.141 | Negative charged surface: 244.63 | Volume: 275.125 | |||
| Hydrophobic surface: 179.768 | Hydrophilic surface: 369.004 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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